Li-Decorated β12-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study

Li-Decorated β12-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study

The hydrogen storage properties of pristine β12-borophene and Li-decorated β12-borophene are systemically investigated by means of first-principles calculations based on density functional theory. The adsorption sites, adsorption energies, electronic structures, and hydrogen storage performance of p...

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Bibliographic Details
Main Authors: Tingting Liu, Yuhong Chen, Haifeng Wang, Meiling Zhang, Lihua Yuan, Cairong Zhang
Format: Article
Language:English
Published: MDPI AG 2017-12-01
Series:Materials
Subjects:
β12-borophene
Li-decorated
hydrogen storage
first-principles calculations
Online Access:https://www.mdpi.com/1996-1944/10/12/1399

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https://www.mdpi.com/1996-1944/10/12/1399

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